Mrv0541 02241209422D          

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M  END
> <DATABASE_ID>
CHEM028387

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(OC(=O)C1C)C(C)(O)C1CCC2(O)C3C4OC4C4(O)CC=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-14-13-19(34-23(30)15(14)2)26(5,31)17-9-12-27(32)20-16(8-11-24(17,27)3)25(4)18(29)7-6-10-28(25,33)22-21(20)35-22/h6-7,14-17,19-22,31-33H,8-13H2,1-5H3

> <INCHI_KEY>
SPZVPSAUINZULS-UHFFFAOYSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.613

> <EXACT_MASS>
488.277403634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.315753428773725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.5456392586666654

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.694633014604268

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.98088759159372

> <JCHEM_PKA_STRONGEST_BASIC>
-3.200281350713418

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
127.76809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,18-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-7-en-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
14alpha-Hydroxyixocarpanolide

> <CAS>
107221-65-8

$$$$